4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate

C13H25NO2 — CID 139295717

IUPAC4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate
SMILESCC(C)(C)C1(C(=O)OCCCCN)CCC1
InChIInChI=1S/C13H25NO2/c1-12(2,3)13(7-6-8-13)11(15)16-10-5-4-9-14/h4-10,14H2,1-3H3
InChIKeyFKJKWIKJBXJBOY-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.48
Rot. Bonds5

About 4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate

4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate (PubChem CID 139295717) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate
PubChem CID139295717
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate
SMILESCC(C)(C)C1(C(=O)OCCCCN)CCC1
InChIInChI=1S/C13H25NO2/c1-12(2,3)13(7-6-8-13)11(15)16-10-5-4-9-14/h4-10,14H2,1-3H3
InChIKeyFKJKWIKJBXJBOY-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate?
The IUPAC name of 4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate (CID 139295717) is 4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate.
What is the SMILES notation for 4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate?
The canonical SMILES for 4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate is CC(C)(C)C1(C(=O)OCCCCN)CCC1.
What is the InChIKey of 4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate?
The InChIKey is FKJKWIKJBXJBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(2,3)13(7-6-8-13)11(15)16-10-5-4-9-14/h4-10,14H2,1-3H3.
What are the key properties of 4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate?
4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl 1-tert-butylcyclobutane-1-carboxylate is sourced from PubChem (CID 139295717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).